TELAGLENASTAT

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Synonyms
Status
Molecule Category Free-form
UNII U6CL98GLP4

Structure

InChI Key PRAAPINBUWJLGA-UHFFFAOYSA-N
Smiles O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1
InChI
InChI=1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H24F3N7O3S
Molecular Weight 571.59
AlogP 4.55
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 131.88
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 40.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 2-180 92-105 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.2-520 92-105 - -

Cross References

Resources Reference
ChEMBL CHEMBL3639788
DrugBank DB15232
FDA SRS U6CL98GLP4
Guide to Pharmacology 9053
PDB 63J
PubChem 71577426
SureChEMBL SCHEMBL14987180
ZINC ZINC000169698697
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